(5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C27H22N2O3S — CID 126146506

IUPAC(5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1c1ccccc1
InChIInChI=1S/C27H22N2O3S/c30-26-25(33-27(31)29(26)21-10-3-1-4-11-21)18-20-19-28(24-15-8-7-14-23(20)24)16-9-17-32-22-12-5-2-6-13-22/h1-8,10-15,18-19H,9,16-17H2/b25-18-
InChIKeyGMCWCXQCDOLOPP-BWAHOGKJSA-N
MW454.55 g/mol
LogP6.35
Rot. Bonds7

About (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 126146506) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID126146506
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name(5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1c1ccccc1
InChIInChI=1S/C27H22N2O3S/c30-26-25(33-27(31)29(26)21-10-3-1-4-11-21)18-20-19-28(24-15-8-7-14-23(20)24)16-9-17-32-22-12-5-2-6-13-22/h1-8,10-15,18-19H,9,16-17H2/b25-18-
InChIKeyGMCWCXQCDOLOPP-BWAHOGKJSA-N
XLogP6.35
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(4-chlorophenyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131931
(5Z)-3-butyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136860
(5Z)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126142258
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897
(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714405
(5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126139388
methyl 2-[3-[(Z)-[2,4-dioxo-3-(2-phenoxyethyl)-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126142542
(5Z)-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126143480
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126130748
3-[(5Z)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6302379
methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395296
N-(4-chlorophenyl)-2-[(5Z)-2,4-dioxo-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126203141

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 126146506) is (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(CCCOc3ccccc3)c3ccccc23)C(=O)N1c1ccccc1.
What is the InChIKey of (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is GMCWCXQCDOLOPP-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H22N2O3S/c30-26-25(33-27(31)29(26)21-10-3-1-4-11-21)18-20-19-28(24-15-8-7-14-23(20)24)16-9-17-32-22-12-5-2-6-13-22/h1-8,10-15,18-19H,9,16-17H2/b25-18-.
What are the key properties of (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 454.55 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126146506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).